2-hydroxy-2-[2-oxo-2-(3-phenylprop-2-enoyloxy)ethyl]butanedioic acid

C15H14O8 — CID 150356484

IUPAC2-hydroxy-2-[2-oxo-2-(3-phenylprop-2-enoyloxy)ethyl]butanedioic acid
SMILESO=C(O)CC(O)(CC(=O)OC(=O)C=Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H14O8/c16-11(17)8-15(22,14(20)21)9-13(19)23-12(18)7-6-10-4-2-1-3-5-10/h1-7,22H,8-9H2,(H,16,17)(H,20,21)
InChIKeyGUUXRPARJPEDJJ-UHFFFAOYSA-N
MW322.27 g/mol
LogP0.45
Rot. Bonds7

About 2-hydroxy-2-[2-oxo-2-(3-phenylprop-2-enoyloxy)ethyl]butanedioic acid

2-hydroxy-2-[2-oxo-2-(3-phenylprop-2-enoyloxy)ethyl]butanedioic acid (PubChem CID 150356484) has the molecular formula C15H14O8 and a molecular weight of 322.27 g/mol. Its IUPAC name is 2-hydroxy-2-[2-oxo-2-(3-phenylprop-2-enoyloxy)ethyl]butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-[2-oxo-2-(3-phenylprop-2-enoyloxy)ethyl]butanedioic acid
PubChem CID150356484
Molecular FormulaC15H14O8
Molecular Weight322.27 g/mol
Exact Mass322.07
IUPAC Name2-hydroxy-2-[2-oxo-2-(3-phenylprop-2-enoyloxy)ethyl]butanedioic acid
SMILESO=C(O)CC(O)(CC(=O)OC(=O)C=Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H14O8/c16-11(17)8-15(22,14(20)21)9-13(19)23-12(18)7-6-10-4-2-1-3-5-10/h1-7,22H,8-9H2,(H,16,17)(H,20,21)
InChIKeyGUUXRPARJPEDJJ-UHFFFAOYSA-N
XLogP0.45
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

azane;2-[2-[(E)-3-carboxyprop-2-enoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid
CID 173487376
2-hydroxy-2-[2-oxo-2-(2-phenylacetyl)oxyethyl]butanedioic acid
CID 91125922
2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate
CID 87357727
(2-phenoxyacetyl) (E)-3-phenylprop-2-enoate
CID 174397517
2-(3-phenylprop-2-enoyloxy)acetic acid
CID 54392103
2-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;2,3-dihydroxybutanedioic acid
CID 87673209
acetyl 3-phenylprop-2-enoate
CID 57206996
potassium;2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;gold;hydride
CID 174888423
2-hydroxypropane-1,2,3-tricarboxylic acid;molybdenum
CID 56836802
magnesium;2-(2-carboxyoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride
CID 173155147
bis(diphenylphosphane);2-hydroxypropane-1,2,3-tricarboxylic acid
CID 172800444
[(E)-1-chloro-2-phenylethenyl] (E)-3-phenylprop-2-enoate
CID 11173647

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[2-oxo-2-(3-phenylprop-2-enoyloxy)ethyl]butanedioic acid?
The IUPAC name of 2-hydroxy-2-[2-oxo-2-(3-phenylprop-2-enoyloxy)ethyl]butanedioic acid (CID 150356484) is 2-hydroxy-2-[2-oxo-2-(3-phenylprop-2-enoyloxy)ethyl]butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-[2-oxo-2-(3-phenylprop-2-enoyloxy)ethyl]butanedioic acid?
The canonical SMILES for 2-hydroxy-2-[2-oxo-2-(3-phenylprop-2-enoyloxy)ethyl]butanedioic acid is O=C(O)CC(O)(CC(=O)OC(=O)C=Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-hydroxy-2-[2-oxo-2-(3-phenylprop-2-enoyloxy)ethyl]butanedioic acid?
The InChIKey is GUUXRPARJPEDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O8/c16-11(17)8-15(22,14(20)21)9-13(19)23-12(18)7-6-10-4-2-1-3-5-10/h1-7,22H,8-9H2,(H,16,17)(H,20,21).
What are the key properties of 2-hydroxy-2-[2-oxo-2-(3-phenylprop-2-enoyloxy)ethyl]butanedioic acid?
2-hydroxy-2-[2-oxo-2-(3-phenylprop-2-enoyloxy)ethyl]butanedioic acid has a molecular weight of 322.27 g/mol, XLogP of 0.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[2-oxo-2-(3-phenylprop-2-enoyloxy)ethyl]butanedioic acid is sourced from PubChem (CID 150356484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).